Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Geometry > Bonds, angles > Average bond lengths |
Species | Name | Bond type | Bond Length (Å) | |||||
---|---|---|---|---|---|---|---|---|
Experimental | unc. | Calculated | Difference | atom1 | atom2 | |||
NaLi | lithium sodium | rLiNa | 2.889 | 1.592 | -1.297 | 1 | 2 | |
PS | phosphorus sulfide | rP=S | 1.900 | 1.535 | -0.365 | 1 | 2 | |
GaAs | Gallium arsenide | rGa#As | 2.530 | ±0.020 | 2.188 | -0.342 | 1 | 2 |
SiP | Silicon monophosphide | rSiP | 2.078 | ±0.002 | 1.874 | -0.204 | 1 | 2 |
LiF | lithium fluoride | rLiF | 1.564 | ±0.000 | 1.362 | -0.201 | 1 | 2 |
LiOH | lithium hydroxide | rOH | 0.969 | 0.845 | -0.124 | 1 | 3 | |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | ±0.003 | 1.526 | -0.120 | 1 | 2 |
SiO | Silicon monoxide | rSiO | 1.510 | ±0.000 | 1.400 | -0.110 | 1 | 2 |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.229 | -0.102 | 1 | 2 | |
SiN | Silicon nitride | rSiN | 1.575 | 1.498 | -0.078 | 1 | 2 | |
AlNC | Aluminum isocyanide | rAlN | 1.855 | ±0.005 | 1.791 | -0.064 | 1 | 2 |
GeH | germylidene | rGeH | 1.588 | 1.529 | -0.059 | 1 | 2 | |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.542 | -0.057 | 1 | 2 | |
NH+ | imidogen cation | rNH | 1.070 | ±0.001 | 1.016 | -0.054 | 1 | 2 |
NH | Imidogen | rNH | 1.036 | 0.998 | -0.039 | 1 | 2 | |
SiI4 | silicon tetraiodide | rSiI | 2.432 | ±0.005 | 2.395 | -0.037 | 1 | 2 |
SSO | Disulfur monoxide | rS=O | 1.456 | 1.421 | -0.035 | 1 | 2 | |
GeO | Germanium monoxide | rOGe | 1.625 | 1.590 | -0.035 | 1 | 2 | |
H2CS | Thioformaldehyde | rC=S | 1.611 | 1.581 | -0.030 | 1 | 2 | |
CH3CCH | propyne | rCH | 1.060 | 1.031 | -0.029 | 3 | 4 | |
PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.548 | -0.029 | 1 | 5 | |
GeCl | Germanium monochloride | rClGe | 2.164 | ±0.000 | 2.136 | -0.028 | 1 | 2 |
C2H2O2 | Ethanedial | rCH | 1.132 | 1.104 | -0.028 | 1 | 3 | |
CSe | Carbon monoselenide | rC=Se | 1.676 | ±0.000 | 1.649 | -0.027 | 1 | 2 |
SO | Sulfur monoxide | rS=O | 1.481 | 1.456 | -0.025 | 1 | 2 | |
HCCl | Chloromethylene | rCH | 1.119 | ±0.036 | 1.094 | -0.025 | 1 | 3 |
C8H8 | cubane | rCH | 1.097 | 1.072 | -0.025 | 1 | 9 | |
BO | boron monoxide | rB=O | 1.205 | 1.181 | -0.023 | 1 | 2 | |
SiH2Cl2 | dichlorosilane | rSiH | 1.480 | ±0.015 | 1.457 | -0.023 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | rCS | 1.777 | ±0.006 | 1.754 | -0.023 | 1 | 4 |
C2H | Ethynyl radical | rC#C | 1.217 | 1.195 | -0.022 | 1 | 2 | |
H2CSe | Selenoformaldehyde | rC=Se | 1.753 | 1.732 | -0.021 | 1 | 2 | |
CF | Fluoromethylidyne | rCF | 1.276 | 1.256 | -0.020 | 1 | 2 | |
C4H8O2 | Ethyl acetate | rCC | 1.508 | 1.489 | -0.019 | 1 | 2 | |
SiH2F2 | difluorosilane | rSiH | 1.462 | 1.443 | -0.019 | 1 | 4 | |
SeO | Selenium monoxide | rSeO | 1.639 | ±0.001 | 1.621 | -0.018 | 1 | 2 |
CH2NN | diazomethane | rC=N | 1.300 | 1.284 | -0.016 | 1 | 2 | |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.565 | -0.015 | 1 | 2 | |
C3F6 | hexafluoropropene | rCF | 1.329 | ±0.003 | 1.314 | -0.015 | 1 | 4 |
PN | Phosphorus mononitride | rP#N | 1.491 | 1.477 | -0.013 | 1 | 2 | |
AsH | Arsenic monohydride | rAsH | 1.535 | ±0.001 | 1.521 | -0.013 | 1 | 2 |
SiH3F | monofluorosilane | rSiH | 1.476 | 1.464 | -0.012 | 1 | 3 | |
ClO | Monochlorine monoxide | rClO | 1.596 | ±0.001 | 1.584 | -0.012 | 1 | 2 |
CI4 | tetraiodomethane | rCI | 2.157 | ±0.010 | 2.145 | -0.012 | 1 | 2 |
HOI | Hypoiodous acid | rOI | 1.994 | ±0.000 | 1.983 | -0.012 | 1 | 2 |
HSe | Selenium monohydride | rSeH | 1.475 | ±0.010 | 1.465 | -0.010 | 1 | 2 |
CH3OCHO | methyl formate | rCH | 1.101 | 1.092 | -0.009 | 3 | 8 | |
ICN | Cyanogen iodide | rC#N | 1.160 | ±0.000 | 1.152 | -0.009 | 2 | 3 |
C2H | Ethynyl radical | rCH | 1.047 | 1.038 | -0.008 | 1 | 3 | |
CBr4 | Carbon tetrabromide | rCBr | 1.942 | ±0.002 | 1.934 | -0.008 | 1 | 2 |
LiNH2 | lithium amide | rLiN | 1.736 | ±0.003 | 1.729 | -0.007 | 1 | 2 |
HCCl | Chloromethylene | rCCl | 1.696 | ±0.003 | 1.689 | -0.007 | 1 | 2 |
CH3OCH3 | Dimethyl ether | rCH | 1.099 | ±0.001 | 1.094 | -0.005 | 2 | 6 |
HOCl | hypochlorous acid | rClO | 1.697 | ±0.001 | 1.692 | -0.005 | 1 | 3 |
SSO | Disulfur monoxide | rS=S | 1.884 | 1.879 | -0.005 | 2 | 3 | |
BeH2 | beryllium dihydride | rBeH | 1.326 | ±0.000 | 1.322 | -0.005 | 1 | 2 |
C4H8O2 | Ethyl acetate | rCH | 1.105 | 1.101 | -0.004 | 1 | 7 | |
CH2NN | diazomethane | rN=N | 1.139 | 1.135 | -0.004 | 2 | 3 | |
C10H8 | Azulene | rCH | 1.080 | 1.076 | -0.004 | 9 | 17 | |
SiH3Cl | chlorosilane | rSiH | 1.475 | 1.471 | -0.004 | 1 | 3 | |
AlF | Aluminum monofluoride | rAlF | 1.654 | ±0.000 | 1.651 | -0.003 | 1 | 2 |
CH3NH2 | methyl amine | rNH | 1.018 | ±0.001 | 1.016 | -0.003 | 2 | 6 |
GaF | Gallium monofluoride | rFGa | 1.774 | ±0.000 | 1.772 | -0.002 | 1 | 2 |
KrH+ | Protonated Krypton | rHKr | 1.421 | ±0.000 | 1.419 | -0.002 | 1 | 2 |
HOI | Hypoiodous acid | rOH | 0.967 | ±0.008 | 0.965 | -0.002 | 1 | 3 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.532 | -0.002 | 1 | 2 | |
C4H8O2 | Ethyl acetate | rCC | 1.515 | 1.513 | -0.002 | 5 | 6 | |
C10H8 | Azulene | rC:C | 1.398 | 1.396 | -0.002 | 1 | 3 | |
H2Cl+ | dihydrogen monochloride cation | rHCl | 1.321 | ±0.000 | 1.319 | -0.002 | 1 | 2 |
H2CSe | Selenoformaldehyde | rHC | 1.090 | 1.090 | -0.001 | 1 | 3 | |
LiBr | Lithium Bromide | rLiBr | 2.170 | ±0.000 | 2.170 | 0.000 | 1 | 2 |
CH2Cl2 | Methylene chloride | rCCl | 1.767 | ±0.002 | 1.767 | 0.000 | 1 | 4 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.745 | 0.000 | 1 | 2 | |
GeH3F | monofluorogermane | rGeH | 1.515 | ±0.000 | 1.515 | 0.000 | 1 | 3 |
NH4+ | ammonium cation | rHN | 1.029 | ±0.000 | 1.029 | 0.000 | 1 | 2 |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.315 | 0.001 | 1 | 2 | |
CHONH2 | formamide | rNH | 1.001 | 1.002 | 0.001 | 3 | 6 | |
GaBr | Gallium monobromide | rGaBr | 2.352 | ±0.000 | 2.354 | 0.001 | 1 | 2 |
H2Se | Hydrogen selenide | rSeH | 1.460 | 1.462 | 0.002 | 1 | 2 | |
SiF2 | Silicon difluoride | rFSi | 1.590 | ±0.000 | 1.593 | 0.002 | 1 | 2 |
CH2CHF | Ethene, fluoro- | rCH | 1.082 | 1.084 | 0.002 | 1 | 4 | |
C10H8 | Azulene | rC:C | 1.405 | ±0.001 | 1.408 | 0.003 | 2 | 9 |
N3 | azide radical | rNN | 1.181 | 1.185 | 0.004 | 1 | 2 | |
HSiCl | Chlorosilylene | rSiH | 1.525 | ±0.005 | 1.530 | 0.005 | 1 | 3 |
CH2CHF | Ethene, fluoro- | rCH | 1.077 | 1.082 | 0.005 | 2 | 5 | |
CH2F2 | Methane, difluoro- | rCF | 1.351 | ±0.001 | 1.357 | 0.006 | 1 | 4 |
C4H8O2 | Ethyl acetate | rC=O | 1.203 | 1.209 | 0.006 | 2 | 4 | |
BrF | Bromine monofluoride | rFBr | 1.759 | ±0.000 | 1.766 | 0.007 | 1 | 2 |
CH2NN | diazomethane | rCH | 1.075 | 1.082 | 0.007 | 1 | 4 | |
CH3NH2 | methyl amine | rCH | 1.093 | ±0.000 | 1.100 | 0.007 | 1 | 3 |
CHONH2 | formamide | rNH | 1.001 | 1.008 | 0.007 | 3 | 5 | |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.602 | 0.007 | 1 | 2 | |
NH2SH | Thiohydroxylamine | rSH | 1.344 | ±0.029 | 1.352 | 0.008 | 2 | 3 |
C2H5I | Ethyl iodide | rHC | 1.093 | 1.101 | 0.008 | 2 | 6 | |
CH3CCH | propyne | rCH | 1.096 | 1.104 | 0.008 | 1 | 5 | |
C10H8 | Azulene | rC:C | 1.414 | 1.423 | 0.008 | 7 | 9 | |
CH3OCHO | methyl formate | rCH | 1.086 | 1.095 | 0.009 | 1 | 5 | |
CH3Br | methyl bromide | rCBr | 1.934 | ±0.000 | 1.944 | 0.010 | 1 | 2 |
CH2Br2 | dibromomethane | rCBr | 1.925 | ±0.002 | 1.935 | 0.010 | 1 | 4 |
C3F6 | hexafluoropropene | rC=C | 1.329 | ±0.003 | 1.339 | 0.010 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | rC=S | 1.647 | ±0.002 | 1.658 | 0.011 | 1 | 2 |
C10H8 | Azulene | rC:C | 1.484 | 1.495 | 0.011 | 7 | 8 | |
CH3Br | methyl bromide | rCH | 1.082 | ±0.001 | 1.093 | 0.011 | 1 | 3 |
AsH3 | Arsine | rAsH | 1.511 | ±0.000 | 1.523 | 0.012 | 1 | 2 |
CH3OCH3 | Dimethyl ether | rCH | 1.085 | ±0.001 | 1.098 | 0.013 | 2 | 4 |
HNO3 | Nitric acid | rNO | 1.406 | 1.419 | 0.013 | 1 | 2 | |
CHF3 | Methane, trifluoro- | rCF | 1.328 | ±0.003 | 1.341 | 0.013 | 1 | 3 |
SiH2Cl2 | dichlorosilane | rSiCl | 2.033 | ±0.003 | 2.046 | 0.013 | 1 | 4 |
CH3OCHO | methyl formate | rCO | 1.437 | 1.452 | 0.015 | 1 | 2 | |
C10H8 | Azulene | rC:C | 1.377 | 1.394 | 0.016 | 5 | 7 | |
F2 | Fluorine diatomic | rFF | 1.412 | 1.428 | 0.017 | 1 | 2 | |
C2H2O2 | Ethanedial | rCC | 1.526 | 1.543 | 0.017 | 1 | 2 | |
CH3NH2 | methyl amine | rCN | 1.471 | ±0.003 | 1.488 | 0.017 | 1 | 2 |
C10H8 | Azulene | rCH | 1.084 | 1.101 | 0.017 | 4 | 14 | |
CHF3 | Methane, trifluoro- | rCH | 1.091 | ±0.014 | 1.109 | 0.018 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | rS=O | 1.431 | ±0.004 | 1.450 | 0.019 | 1 | 2 |
BF | Boron monofluoride | rBF | 1.267 | ±0.000 | 1.286 | 0.019 | 1 | 2 |
C10H8 | Azulene | rCH | 1.083 | 1.103 | 0.020 | 5 | 15 | |
C5H6 | Propellane | rCC | 1.596 | ±0.005 | 1.616 | 0.020 | 2 | 5 |
SbH3 | Stibine | rSbH | 1.700 | ±0.000 | 1.721 | 0.021 | 1 | 2 |
CH2F2 | Methane, difluoro- | rCH | 1.084 | ±0.003 | 1.106 | 0.022 | 1 | 2 |
C10H8 | Azulene | rCH | 1.081 | 1.104 | 0.022 | 1 | 11 | |
CH2Cl2 | Methylene chloride | rCH | 1.085 | ±0.002 | 1.108 | 0.023 | 1 | 2 |
C5H6 | Propellane | rCC | 1.525 | ±0.002 | 1.548 | 0.023 | 1 | 2 |
HCl | Hydrogen chloride | rHCl | 1.275 | ±0.000 | 1.298 | 0.023 | 1 | 2 |
ArH+ | Argon hydride cation | rArH | 1.292 | ±0.000 | 1.318 | 0.026 | 1 | 2 |
C3H5 | Allyl radical | rCH | 1.069 | 1.096 | 0.027 | 1 | 2 | |
TeO | Tellurium monoxide | rO=Te | 1.825 | 1.852 | 0.027 | 1 | 2 | |
CH3OCH3 | Dimethyl ether | rCO | 1.411 | ±0.001 | 1.439 | 0.028 | 1 | 2 |
Se2 | Selenium diatomic | rSe=Se | 2.166 | ±0.001 | 2.194 | 0.028 | 1 | 2 |
ICN | Cyanogen iodide | rCI | 1.992 | ±0.000 | 2.021 | 0.029 | 1 | 2 |
PH+ | phosphorus monohydride cation | rPH | 1.435 | 1.465 | 0.029 | 1 | 2 | |
C4H8O2 | Ethyl acetate | rCO | 1.345 | 1.375 | 0.030 | 2 | 3 | |
LiCl | lithium chloride | rLiCl | 2.021 | ±0.000 | 2.050 | 0.030 | 1 | 2 |
SiH | Silylidyne | rSiH | 1.520 | 1.550 | 0.030 | 1 | 2 | |
PH | phosphorus monohydride | rPH | 1.422 | 1.454 | 0.032 | 1 | 2 | |
HOCl | hypochlorous acid | rOH | 0.973 | ±0.002 | 1.005 | 0.032 | 1 | 2 |
CH2I2 | Diiodomethane | rCH | 1.066 | ±0.015 | 1.099 | 0.033 | 1 | 4 |
HBr | hydrogen bromide | rHBr | 1.414 | ±0.000 | 1.450 | 0.035 | 1 | 2 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.086 | 0.036 | 1 | 2 | |
CH3OCHO | methyl formate | rCO | 1.334 | 1.370 | 0.036 | 2 | 3 | |
HF+ | hydrogen fluoride cation | rHF | 1.014 | 1.050 | 0.036 | 1 | 2 | |
H2Te | Hydrogen Telluride | rHTe | 1.651 | ±0.000 | 1.689 | 0.038 | 1 | 2 |
BrCl | Bromine monochloride | rClBr | 2.136 | ±0.000 | 2.177 | 0.041 | 1 | 2 |
LiOH | lithium hydroxide | rLiO | 1.582 | 1.628 | 0.047 | 1 | 2 | |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.328 | 0.047 | 1 | 2 | |
HF | Hydrogen fluoride | rHF | 0.917 | ±0.000 | 0.966 | 0.049 | 1 | 2 |
AlI | Aluminum monoiodide | rAlI | 2.537 | ±0.000 | 2.593 | 0.056 | 1 | 2 |
GeH3F | monofluorogermane | rGeF | 1.731 | ±0.000 | 1.790 | 0.059 | 1 | 2 |
XeF2 | Xenon difluoride | rFXe | 1.974 | ±0.000 | 2.039 | 0.065 | 1 | 2 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.513 | 0.065 | 5 | 6 | |
SeCl2 | Selenium Dichloride | rClSe | 2.157 | ±0.003 | 2.227 | 0.070 | 1 | 2 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.790 | 0.073 | 1 | 2 | |
HSiCl | Chlorosilylene | rSiCl | 2.067 | ±0.003 | 2.141 | 0.074 | 1 | 2 |
SiS | silicon monosulfide | rSiS | 1.929 | ±0.000 | 2.005 | 0.076 | 1 | 2 |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.512 | 0.077 | 1 | 2 | |
SiCl | Clorosilylidyne | rSiCl | 2.061 | ±0.000 | 2.141 | 0.080 | 1 | 2 |
HO2 | Hydroperoxy radical | rOH | 0.971 | 1.052 | 0.082 | 1 | 3 | |
TeH | Telluryl radical | rHTe | 1.656 | ±0.000 | 1.746 | 0.090 | 1 | 2 |
IO | Iodine monoxide | rIO | 1.868 | ±0.004 | 1.967 | 0.099 | 1 | 2 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | ±0.003 | 1.645 | 0.100 | 1 | 4 |
LiI | Lithium Iodide | rLiI | 2.392 | ±0.000 | 2.528 | 0.136 | 1 | 2 |
HBr+ | hydrogen bromide cation | rHBr | 1.448 | 1.782 | 0.333 | 1 | 2 |